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{
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{
"id": "mp-27425",
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"structure_string": "Sr4 H8 O8\n1.0\n3.959473 0.000000 0.000000\n0.000000 6.079350 0.000000\n0.000000 0.000000 10.026625\nSr H O\n4 8 8\ndirect\n0.750000 0.599717 0.340965 Sr\n0.250000 0.400283 0.659035 Sr\n0.250000 0.099717 0.159035 Sr\n0.750000 0.900283 0.840965 Sr\n0.750000 0.372554 0.032008 H\n0.250000 0.627446 0.967992 H\n0.250000 0.872554 0.467992 H\n0.750000 0.127446 0.532008 H\n0.250000 0.186674 0.407177 H\n0.750000 0.813326 0.592823 H\n0.750000 0.686674 0.092823 H\n0.250000 0.313326 0.907177 H\n0.750000 0.129627 0.629200 O\n0.250000 0.870373 0.370800 O\n0.250000 0.629627 0.870800 O\n0.750000 0.370373 0.129200 O\n0.250000 0.347528 0.395764 O\n0.750000 0.652472 0.604236 O\n0.750000 0.847528 0.104236 O\n0.250000 0.152472 0.895764 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "H-O-Sr",
"density": 3.3474739048450597,
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"volume": 241.35111279111038,
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{
"id": "mp-31310",
"created_at": "2022-09-04T14:45:26.012110Z",
"structure_string": "Zr24 Mn32 Si48\n1.0\n17.134248 0.000000 0.000000\n0.000000 17.134248 0.000000\n0.000000 0.000000 5.091506\nZr Mn Si\n24 32 48\ndirect\n0.101877 0.204168 0.000000 Zr\n0.204168 0.898123 0.500000 Zr\n0.795832 0.101877 0.500000 Zr\n0.898123 0.795832 0.000000 Zr\n0.398123 0.704168 0.000000 Zr\n0.601877 0.295832 0.000000 Zr\n0.704168 0.601877 0.500000 Zr\n0.295832 0.398123 0.500000 Zr\n0.298868 0.282455 0.000000 Zr\n0.282455 0.701132 0.500000 Zr\n0.717545 0.298868 0.500000 Zr\n0.701132 0.717545 0.000000 Zr\n0.201132 0.782455 0.000000 Zr\n0.798868 0.217545 0.000000 Zr\n0.782455 0.798868 0.500000 Zr\n0.217545 0.201132 0.500000 Zr\n0.209818 0.473988 0.000000 Zr\n0.473988 0.790182 0.500000 Zr\n0.526012 0.209818 0.500000 Zr\n0.790182 0.526012 0.000000 Zr\n0.290182 0.973988 0.000000 Zr\n0.709818 0.026012 0.000000 Zr\n0.973988 0.709818 0.500000 Zr\n0.026012 0.290182 0.500000 Zr\n0.154031 0.051931 0.251128 Mn\n0.051931 0.845969 0.751128 Mn\n0.948069 0.154031 0.751128 Mn\n0.845969 0.948069 0.251128 Mn\n0.345969 0.551931 0.748872 Mn\n0.654031 0.448069 0.748872 Mn\n0.551931 0.654031 0.248872 Mn\n0.448069 0.345969 0.248872 Mn\n0.845969 0.948069 0.748872 Mn\n0.948069 0.154031 0.248872 Mn\n0.051931 0.845969 0.248872 Mn\n0.154031 0.051931 0.748872 Mn\n0.654031 0.448069 0.251128 Mn\n0.345969 0.551931 0.251128 Mn\n0.448069 0.345969 0.751128 Mn\n0.551931 0.654031 0.751128 Mn\n0.044083 0.385027 0.000000 Mn\n0.385027 0.955917 0.500000 Mn\n0.614973 0.044083 0.500000 Mn\n0.955917 0.614973 0.000000 Mn\n0.455917 0.885027 0.000000 Mn\n0.544083 0.114973 0.000000 Mn\n0.885027 0.544083 0.500000 Mn\n0.114973 0.455917 0.500000 Mn\n0.126225 0.626225 0.250000 Mn\n0.626225 0.873775 0.750000 Mn\n0.373775 0.126225 0.750000 Mn\n0.873775 0.373775 0.250000 Mn\n0.873775 0.373775 0.750000 Mn\n0.373775 0.126225 0.250000 Mn\n0.626225 0.873775 0.250000 Mn\n0.126225 0.626225 0.750000 Mn\n0.435111 0.023599 0.000000 Si\n0.023599 0.564889 0.500000 Si\n0.976401 0.435111 0.500000 Si\n0.564889 0.976401 0.000000 Si\n0.064889 0.523599 0.000000 Si\n0.935111 0.476401 0.000000 Si\n0.523599 0.935111 0.500000 Si\n0.476401 0.064889 0.500000 Si\n0.030998 0.061924 0.000000 Si\n0.061924 0.969002 0.500000 Si\n0.938076 0.030998 0.500000 Si\n0.969002 0.938076 0.000000 Si\n0.469002 0.561924 0.000000 Si\n0.530998 0.438076 0.000000 Si\n0.561924 0.530998 0.500000 Si\n0.438076 0.469002 0.500000 Si\n0.247781 0.130021 0.000000 Si\n0.130021 0.752219 0.500000 Si\n0.869979 0.247781 0.500000 Si\n0.752219 0.869979 0.000000 Si\n0.252219 0.630021 0.000000 Si\n0.747781 0.369979 0.000000 Si\n0.630021 0.747781 0.500000 Si\n0.369979 0.252219 0.500000 Si\n0.452095 0.224819 0.000000 Si\n0.224819 0.547905 0.500000 Si\n0.775181 0.452095 0.500000 Si\n0.547905 0.775181 0.000000 Si\n0.047905 0.724819 0.000000 Si\n0.952095 0.275181 0.000000 Si\n0.724819 0.952095 0.500000 Si\n0.275181 0.047905 0.500000 Si\n0.363824 0.432107 0.000000 Si\n0.432107 0.636176 0.500000 Si\n0.567893 0.363824 0.500000 Si\n0.636176 0.567893 0.000000 Si\n0.136176 0.932107 0.000000 Si\n0.863824 0.067893 0.000000 Si\n0.932107 0.863824 0.500000 Si\n0.067893 0.136176 0.500000 Si\n0.661666 0.161666 0.250000 Si\n0.161666 0.338334 0.750000 Si\n0.838334 0.661666 0.750000 Si\n0.338334 0.838334 0.250000 Si\n0.338334 0.838334 0.750000 Si\n0.838334 0.661666 0.250000 Si\n0.161666 0.338334 0.250000 Si\n0.661666 0.161666 0.750000 Si\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Zr",
"density": 5.882737949437705,
"density_atomic": 0.06957560352983258,
"volume": 1494.7768287113306,
"volume_molar": 8.655535064698118,
"formula_full": "Zr24 Mn32 Si48",
"formula_reduced": "Zr3(Mn2Si3)2",
"formula_anonymous": "A3B4C6",
"energy": -824.03126375,
"energy_per_atom": -7.923377536057692,
"energy_above_hull": null,
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"energy_uncorrected": -827.43926375,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:54.183000Z",
"spacegroup": 135
},
{
"id": "mp-3037",
"created_at": "2022-09-04T14:45:25.660748Z",
"structure_string": "U2 Te2 O2\n1.0\n3.970250 0.000000 0.000000\n0.000000 3.970250 0.000000\n0.000000 0.000000 7.739782\nU Te O\n2 2 2\ndirect\n0.500000 0.000000 0.159632 U\n0.000000 0.500000 0.840368 U\n0.500000 0.000000 0.635992 Te\n0.000000 0.500000 0.364008 Te\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Te",
"O"
],
"chemical_system": "O-Te-U",
"density": 10.38855730967854,
"density_atomic": 0.04917980621026066,
"volume": 122.00129407480638,
"volume_molar": 12.245149430343968,
"formula_full": "U2 Te2 O2",
"formula_reduced": "UTeO",
"formula_anonymous": "ABC",
"energy": -53.16294898,
"energy_per_atom": -8.860491496666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:56.519000Z",
"spacegroup": 129
},
{
"id": "mp-1190934",
"created_at": "2022-09-04T14:45:25.197871Z",
"structure_string": "Gd8 Rh5 C12\n1.0\n1.812166 14.050273 0.000000\n-1.812166 14.050273 0.000000\n0.000000 0.474756 7.461226\nGd Rh C\n8 5 12\ndirect\n0.293982 0.293982 0.616188 Gd\n0.706018 0.706018 0.383812 Gd\n0.300363 0.300363 0.108867 Gd\n0.699637 0.699637 0.891133 Gd\n0.411847 0.411847 0.328431 Gd\n0.588153 0.588153 0.671569 Gd\n0.452948 0.452948 0.797363 Gd\n0.547052 0.547052 0.202637 Gd\n0.000000 0.000000 0.500000 Rh\n0.109590 0.109590 0.008697 Rh\n0.890410 0.890410 0.991303 Rh\n0.116999 0.116999 0.371354 Rh\n0.883001 0.883001 0.628646 Rh\n0.022561 0.022561 0.743941 C\n0.977439 0.977439 0.256059 C\n0.047879 0.047879 0.884116 C\n0.952121 0.952121 0.115884 C\n0.168139 0.168139 0.151082 C\n0.831861 0.831861 0.848918 C\n0.215905 0.215905 0.135285 C\n0.784095 0.784095 0.864715 C\n0.158900 0.158900 0.624838 C\n0.841100 0.841100 0.375162 C\n0.206804 0.206804 0.631090 C\n0.793196 0.793196 0.368910 C\n",
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"elements": [
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"Rh",
"C"
],
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"density": 8.37664897399812,
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"volume": 379.94692257712086,
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"formula_full": "Gd8 Rh5 C12",
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"energy": -269.54092554,
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"spacegroup": 12
},
{
"id": "mp-706617",
"created_at": "2022-09-04T14:45:25.040546Z",
"structure_string": "Na4 Al2 Si6 H2 O18\n1.0\n7.271383 0.000000 0.000000\n3.167083 6.626597 0.000000\n1.655461 0.830344 8.595405\nNa Al Si H O\n4 2 6 2 18\ndirect\n0.611996 0.214529 0.055889 Na\n0.388004 0.785471 0.944111 Na\n0.761050 0.412645 0.441902 Na\n0.238950 0.587355 0.558098 Na\n0.953385 0.803962 0.853499 Al\n0.046615 0.196038 0.146501 Al\n0.805773 0.947349 0.362459 Si\n0.194227 0.052651 0.637541 Si\n0.585499 0.095548 0.692719 Si\n0.414501 0.904452 0.307281 Si\n0.897949 0.400656 0.813980 Si\n0.102051 0.599344 0.186020 Si\n0.590117 0.430216 0.752141 H\n0.409883 0.569784 0.247859 H\n0.863246 0.133404 0.280632 O\n0.136754 0.866596 0.719368 O\n0.526682 0.333591 0.652386 O\n0.473318 0.666409 0.347614 O\n0.001081 0.723065 0.346339 O\n0.998919 0.276935 0.653661 O\n0.701727 0.996566 0.848672 O\n0.298273 0.003434 0.151328 O\n0.978370 0.577541 0.794326 O\n0.021630 0.422459 0.205674 O\n0.619165 0.958714 0.275759 O\n0.380835 0.041286 0.724241 O\n0.965708 0.236584 0.963947 O\n0.034292 0.763416 0.036053 O\n0.644941 0.494801 0.823017 O\n0.355059 0.505199 0.176983 O\n0.738370 0.962349 0.548320 O\n0.261630 0.037651 0.451680 O\n",
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"elements": [
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"chemical_system": "Al-H-Na-O-Si",
"density": 2.423419164569173,
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"volume": 414.1655051620637,
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"formula_full": "Na4 Al2 Si6 H2 O18",
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"energy": -235.19118798,
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"spacegroup": 2
},
{
"id": "mp-698364",
"created_at": "2022-09-04T14:45:26.043572Z",
"structure_string": "P6 H36 Ru2 C12 S12 O12\n1.0\n5.679208 7.178788 0.000000\n-5.679208 7.178788 0.000000\n0.000000 1.684423 13.085782\nP H Ru C S O\n6 36 2 12 12 12\ndirect\n0.647112 0.709789 0.650102 P\n0.290211 0.352888 0.849898 P\n0.352888 0.290211 0.349898 P\n0.709789 0.647112 0.150102 P\n0.066389 0.933611 0.750000 P\n0.933611 0.066389 0.250000 P\n0.693088 0.082311 0.657217 H\n0.917689 0.306912 0.842783 H\n0.306912 0.917689 0.342783 H\n0.082311 0.693088 0.157217 H\n0.593092 0.983944 0.755039 H\n0.016056 0.406908 0.744961 H\n0.406908 0.016056 0.244961 H\n0.983944 0.593092 0.255039 H\n0.521823 0.034321 0.630795 H\n0.965679 0.478177 0.869205 H\n0.478177 0.965679 0.369205 H\n0.034321 0.521823 0.130795 H\n0.890482 0.405748 0.530418 H\n0.594252 0.109518 0.969582 H\n0.109518 0.594252 0.469582 H\n0.405748 0.890482 0.030418 H\n0.689869 0.456085 0.526050 H\n0.543915 0.310131 0.973950 H\n0.310131 0.543915 0.473950 H\n0.456085 0.689869 0.026050 H\n0.770680 0.388249 0.645754 H\n0.611751 0.229320 0.854246 H\n0.229320 0.611751 0.354246 H\n0.388249 0.770680 0.145754 H\n0.075214 0.204872 0.540292 H\n0.795128 0.924786 0.959708 H\n0.924786 0.795128 0.459708 H\n0.204872 0.075214 0.040292 H\n0.147635 0.006138 0.537157 H\n0.993862 0.852365 0.962843 H\n0.852365 0.993862 0.462844 H\n0.006138 0.147635 0.037157 H\n0.233505 0.114610 0.610917 H\n0.885390 0.766495 0.889083 H\n0.766495 0.885390 0.389083 H\n0.114610 0.233505 0.110917 H\n0.335639 0.664361 0.750000 Ru\n0.664361 0.335639 0.250000 Ru\n0.623405 0.998642 0.672556 C\n0.001358 0.376595 0.827444 C\n0.376595 0.001358 0.327444 C\n0.998642 0.623405 0.172556 C\n0.783551 0.454126 0.572411 C\n0.545874 0.216449 0.927589 C\n0.216449 0.545874 0.427589 C\n0.454126 0.783551 0.072411 C\n0.127593 0.101780 0.584487 C\n0.898220 0.872407 0.915513 C\n0.872407 0.898220 0.415513 C\n0.101780 0.127593 0.084487 C\n0.600748 0.633747 0.794394 S\n0.366253 0.399252 0.705606 S\n0.399252 0.366253 0.205606 S\n0.633747 0.600748 0.294394 S\n0.452385 0.730889 0.584357 S\n0.269111 0.547615 0.915643 S\n0.547615 0.269111 0.415643 S\n0.730889 0.452385 0.084357 S\n0.264904 0.908725 0.811979 S\n0.091275 0.735096 0.688021 S\n0.735096 0.091275 0.188021 S\n0.908725 0.264904 0.311979 S\n0.714468 0.858492 0.636367 O\n0.141508 0.285532 0.863633 O\n0.285532 0.141508 0.363633 O\n0.858492 0.714468 0.136367 O\n0.789254 0.607160 0.589932 O\n0.392840 0.210746 0.910068 O\n0.210746 0.392840 0.410068 O\n0.607160 0.789254 0.089932 O\n0.022120 0.080228 0.672188 O\n0.919772 0.977880 0.827812 O\n0.977880 0.919772 0.327812 O\n0.080228 0.022120 0.172188 O\n",
"nsites": 80,
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"elements": [
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"Ru",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-P-Ru-S",
"density": 1.7821749412362524,
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"volume": 1067.010221392783,
"volume_molar": 8.032107181982628,
"formula_full": "P6 H36 Ru2 C12 S12 O12",
"formula_reduced": "P3H18RuC6(SO)6",
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"energy": -445.41216461,
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"spacegroup": 15
},
{
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